tolprocarb_CONF78_octanol

Title:	tolprocarb_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399767
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF78_octanol
F	-2.381343	-3.873400	0.165895
F	-0.833984	-3.931039	-1.339026
F	-0.300033	-3.837470	0.739169
O	0.042345	-1.391858	-0.618957
O	0.592681	-0.934736	1.524556
O	0.625658	1.914624	-1.829618
N	2.025103	-0.518245	-0.201254
N	1.242906	2.142183	0.332388
C	2.936675	0.354490	0.512658
C	4.397542	-0.055914	0.275813
C	2.637673	1.818180	0.148666
C	5.338422	0.691073	1.215058
C	4.851792	0.091597	-1.173677
C	0.873372	-0.938594	0.345430
C	0.327613	2.073486	-0.650539
C	-1.100940	2.223192	-0.242740
C	-1.578848	1.838734	1.007394
C	-2.008203	2.712170	-1.182217
C	-3.833773	2.461766	0.385302
C	-1.222193	-1.881038	-0.237033
C	-2.927411	1.955853	1.311791
C	-3.348507	2.839738	-0.867111
C	-5.292333	2.578449	0.705780
C	-1.178513	-3.390102	-0.165046
H	2.731677	0.221150	1.576432
H	4.448931	-1.118225	0.536627
H	3.231731	2.484339	0.774303
H	2.908933	2.021798	-0.886521
H	5.026290	0.593778	2.257160
H	6.350460	0.290415	1.139075
H	5.396836	1.756246	0.982565
H	4.907172	1.137185	-1.482960
H	5.849258	-0.332567	-1.299579
H	4.198772	-0.428650	-1.877775
H	2.070411	-0.503855	-1.210760
H	0.934016	2.304555	1.277561
H	-0.918651	1.417994	1.755430
H	-1.661433	3.004733	-2.164911
H	-1.932080	-1.583394	-1.010112
H	-1.565143	-1.475009	0.715716
H	-3.277607	1.641344	2.287549
H	-4.033074	3.235711	-1.608143
H	-5.482560	2.455377	1.771333
H	-5.690979	3.547081	0.401980
H	-5.871196	1.816894	0.178671

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.337871
F2	C24	1.337738
F3	C24	1.337711
O4	C20	1.408623
O4	C14	1.351331
O5	C14	1.212081
O6	C15	1.226497
N7	C9	1.449931
N7	H35	1.010625
N7	C14	1.342401
N8	C15	1.344852
N8	C11	1.443644
N8	H36	1.007536
C9	C11	1.537622
C9	C10	1.535793
C9	H25	1.091521
C10	H26	1.095066
C10	C13	1.526147
C10	C12	1.524935
C11	H27	1.089997
C11	H28	1.089337
C12	H31	1.091814
C12	H29	1.092186
C12	H30	1.091110
C13	H34	1.092175
C13	H33	1.091194
C13	H32	1.091777
C15	C16	1.493143
C16	C17	1.392494
C16	C18	1.394576
C17	C21	1.387442
C17	H37	1.082793
C18	H38	1.082372
C18	C22	1.382744
C19	C23	1.497905
C19	C21	1.391338
C19	C22	1.395308
C20	C24	1.511411
C20	H39	1.090955
C20	H40	1.090965
C21	H41	1.083354
C22	H42	1.083769
C23	H44	1.090624
C23	H43	1.089374
C23	H45	1.092196

Solvation input


CPCM Dielectric	-0.03699915Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31848778	Eh
Nuclear Repulsion	2234.52150715	Eh
Electronic Energy	-3491.83999493	Eh
One Electron Energy	-6164.79628618	Eh
Two Electron Energy	2672.95629125	Eh
Potential Energy	-2509.50922210	Eh
Kinetic Energy	1252.19073432	Eh
Virial Ratio	2.00409503
Dispersion correction	-0.023483986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.66045	-19.55778	0.10267
y	31.77364	-30.25161	1.52203
z	4.26585	-3.32654	0.93931
μ [Debye]			4.55359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31848778	Eh
Final Single Point Energy	-1257.34197177
CPCM Dielectric	-0.03699915	Eh
Nuclear Repulsion	2234.52150715	Eh
Dispersion correction	-0.023483986	Eh

Report data

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